Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for C₆H₆ (2,4-Hexadiyne)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		212
	Energy 298.15K		158
	Atomization Enthalpy 298.15K	x	131	x
	Atomization Enthalpy 0K		133
	Entropy (298.15K)		124
	Entropy at any temperature		124
	Integrated Heat Capacity		124
	Heat Capacity (Cp)		124
	Nuclear Repulsion Energy		205
	HOMO-LUMO Energies		204
	Barriers to Internal Rotation		0
Geometries	Cartesians		197
	Internal Coordinates		195
	Products of moments of inertia		199
	Rotational Constants		205
	Point Group		210
Vibrations	Vibrational Frequencies	fun.	202	x
	Vibrational Intensities		209
	Zero-point energies		202
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		183
	Dipole	x	187	x
	Quadrupole		180
	Polarizability		169
Other results	Spin		0
	Number of basis functions		5
	Conformations		3	x